2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 574998
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(nn(c1)CCO)C)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCCC1CCN(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-14-15(13-20(17-14)10-11-21)12-19-8-5-4-6-16(19)7-9-18(2)3/h13,16,21H,4-12H2,1-3H3
• InChIKey: CXZSYBOGZVZBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-[4-({2-[2-(dimethylamino)ethyl]-1-piperidinyl}methyl)-3-methyl-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.407702
• LogD (pH = 7.4): -1.8268932
• Log P: 0.77250826
• 摩尔折射率: 99.0846 cm^3
• 极化性: 33.85537 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7